2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide

C22H27N3O3S — CID 17197726

IUPAC2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-4-5-13-28-19-12-7-6-11-18(19)21(27)25-22(29)24-17-10-8-9-16(14-17)20(26)23-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyUVNRUQFGVHYJSV-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.13
Rot. Bonds8

About 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide

2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17197726) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17197726
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-4-5-13-28-19-12-7-6-11-18(19)21(27)25-22(29)24-17-10-8-9-16(14-17)20(26)23-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)(H2,24,25,27,29)
InChIKeyUVNRUQFGVHYJSV-UHFFFAOYSA-N
XLogP4.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17197719
2-butoxy-N-[[3-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17233260
2-butoxy-N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 26159800
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
2-butoxy-N-[[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 26168264
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-pentoxybenzamide
CID 26159806
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
2-butoxy-N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26158696
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
2-butoxy-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17340036

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide (CID 17197726) is 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NC(C)C)c1.
What is the InChIKey of 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is UVNRUQFGVHYJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-4-5-13-28-19-12-7-6-11-18(19)21(27)25-22(29)24-17-10-8-9-16(14-17)20(26)23-15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,26)(H2,24,25,27,29).
What are the key properties of 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 413.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[3-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17197726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).